5-{[(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 330577
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c12c(N3CCC(NCc4c(=O)[nH]c(=O)[nH]c4)CC3)ncnc2c(cs1)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CNC1CCN(CC1)c1ncnc2c1scc2C
• InChI: InChI=1S/C17H20N6O2S/c1-10-8-26-14-13(10)20-9-21-15(14)23-4-2-12(3-5-23)18-6-11-7-19-17(25)22-16(11)24/h7-9,12,18H,2-6H2,1H3,(H2,19,22,24,25)
• InChIKey: SBRHXTDKUUIQAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{[(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)amino]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-({[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino}methyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.7750225
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1007454
• LogD (pH = 7.4): -0.6374655
• Log P: 0.5650869
• 摩尔折射率: 99.4699 cm^3
• 极化性: 38.298954 Å^3
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.11
• LOG S: -3.72
• 极化表面积: 106.77 Å^2
• 可自由旋转的化学键: 4